4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid

C12H15FN2O4 — CID 63190066

IUPAC4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid
SMILESCCOCCNC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O4/c1-2-19-6-5-14-12(18)15-10-4-3-8(11(16)17)7-9(10)13/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyZZQCZBGKGQBFNM-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.68
Rot. Bonds6

About 4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid

4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid (PubChem CID 63190066) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid
PubChem CID63190066
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid
SMILESCCOCCNC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O4/c1-2-19-6-5-14-12(18)15-10-4-3-8(11(16)17)7-9(10)13/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyZZQCZBGKGQBFNM-UHFFFAOYSA-N
XLogP1.68
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82942345
4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid
CID 63189848
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
5-chloro-2-(2-ethoxyethylcarbamoylamino)benzoic acid
CID 61202362
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
1-(2,4-dichlorophenyl)-3-(2-ethoxyethyl)urea
CID 3314050
1-(2-ethoxyethyl)-3-(4-fluoro-2-methoxyphenyl)urea
CID 47248250
3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
CID 55158299
1-(5-chloro-2-methylphenyl)-3-(2-ethoxyethyl)urea
CID 3671934
3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469438
4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid
CID 106239371
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid?
The IUPAC name of 4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid (CID 63190066) is 4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid?
The canonical SMILES for 4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid is CCOCCNC(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid?
The InChIKey is ZZQCZBGKGQBFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-2-19-6-5-14-12(18)15-10-4-3-8(11(16)17)7-9(10)13/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid?
4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid has a molecular weight of 270.26 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid is sourced from PubChem (CID 63190066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).